(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide

C18H21ClN4O3 — CID 157011885

IUPAC(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-11-9-12(2)23(22-11)8-7-20-18(25)17-16(21-15(24)10-26-17)13-5-3-4-6-14(13)19/h3-6,9,16-17H,7-8,10H2,1-2H3,(H,20,25)(H,21,24)/t16-,17+/m1/s1
InChIKeyJYTMSQWAHCKUAL-SJORKVTESA-N
MW376.84 g/mol
LogP1.53
Rot. Bonds5

About (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide

(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide (PubChem CID 157011885) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
PubChem CID157011885
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-11-9-12(2)23(22-11)8-7-20-18(25)17-16(21-15(24)10-26-17)13-5-3-4-6-14(13)19/h3-6,9,16-17H,7-8,10H2,1-2H3,(H,20,25)(H,21,24)/t16-,17+/m1/s1
InChIKeyJYTMSQWAHCKUAL-SJORKVTESA-N
XLogP1.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide (CID 157011885) is (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide is Cc1cc(C)n(CCNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2Cl)n1.
What is the InChIKey of (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
The InChIKey is JYTMSQWAHCKUAL-SJORKVTESA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-9-12(2)23(22-11)8-7-20-18(25)17-16(21-15(24)10-26-17)13-5-3-4-6-14(13)19/h3-6,9,16-17H,7-8,10H2,1-2H3,(H,20,25)(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide?
(2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 157011885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).